2016-08-30 14:10:52 +02:00
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subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
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norm_out,psi_in_out,psi_in_out_coef, ndet,dim_psi_in,dim_psi_coef,N_states_in)
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use bitmasks
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implicit none
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integer, intent(in) :: orb, hole_particle,spin_exc,N_states_in,ndet,dim_psi_in,dim_psi_coef
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double precision, intent(out) :: norm_out(N_states_in)
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integer(bit_kind), intent(inout) :: psi_in_out(N_int,2,dim_psi_in)
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double precision, intent(inout) :: psi_in_out_coef(dim_psi_coef,N_states_in)
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BEGIN_DOC
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! apply a contracted excitation to psi_in_out whose coefficients
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! are psi_in_out_coef
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! hole_particle = 1 ===> creation of an electron in psi_in_out
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! = -1 ===> annhilation of an electron in psi_in_out
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! orb ===> is the index of orbital where you want wether to create or
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! annhilate an electron
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! spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta)
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! the wave function gets out normalized to unity
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!
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! norm_out is the sum of the squared of the coefficients
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! on which the excitation has been possible
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END_DOC
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integer :: elec_num_tab_local(2)
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elec_num_tab_local = 0
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do i = 1, ndet
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if( psi_in_out_coef (i,1) .ne. 0.d0)then
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do j = 1, N_int
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elec_num_tab_local(1) += popcnt(psi_in_out(j,1,i))
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elec_num_tab_local(2) += popcnt(psi_in_out(j,2,i))
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enddo
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exit
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endif
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enddo
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integer :: i,j,accu_elec
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if(hole_particle == 1)then
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do i = 1, ndet
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call set_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
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accu_elec = 0
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do j = 1, N_int
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accu_elec += popcnt(psi_in_out(j,spin_exc,i))
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enddo
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if(accu_elec .ne. elec_num_tab_local(spin_exc)+1)then
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do j = 1, N_int
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psi_in_out(j,1,i) = 0_bit_kind
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psi_in_out(j,2,i) = 0_bit_kind
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enddo
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do j = 1, N_states_in
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psi_in_out_coef(i,j) = 0.d0
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enddo
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endif
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enddo
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else if (hole_particle == -1)then
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do i = 1, ndet
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call clear_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
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accu_elec = 0
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do j = 1, N_int
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accu_elec += popcnt(psi_in_out(j,spin_exc,i))
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enddo
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if(accu_elec .ne. elec_num_tab_local(spin_exc)-1)then
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do j = 1, N_int
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psi_in_out(j,1,i) = 0_bit_kind
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psi_in_out(j,2,i) = 0_bit_kind
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enddo
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do j = 1, N_states_in
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psi_in_out_coef(i,j) = 0.d0
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enddo
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endif
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enddo
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endif
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norm_out = 0.d0
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double precision :: norm_factor
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do j = 1, N_states_in
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do i = 1, ndet
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norm_out(j) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
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enddo
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if(norm_out(j).le.1.d-10)then
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norm_factor = 0.d0
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else
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norm_factor = 1.d0/(dsqrt(norm_out(j)))
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endif
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do i = 1, ndet
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psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm_factor
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enddo
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enddo
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end
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double precision function diag_H_mat_elem_no_elec_check(det_in,Nint)
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implicit none
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BEGIN_DOC
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! Computes <i|H|i>
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END_DOC
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integer,intent(in) :: Nint
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integer(bit_kind),intent(in) :: det_in(Nint,2)
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integer :: i, j, iorb, jorb
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integer :: occ(Nint*bit_kind_size,2)
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integer :: elec_num_tab_local(2)
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2016-09-08 12:28:02 +02:00
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double precision :: core_act
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double precision :: alpha_alpha
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double precision :: alpha_beta
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double precision :: beta_beta
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double precision :: mono_elec
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core_act = 0.d0
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alpha_alpha = 0.d0
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alpha_beta = 0.d0
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beta_beta = 0.d0
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mono_elec = 0.d0
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2016-08-30 14:10:52 +02:00
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diag_H_mat_elem_no_elec_check = 0.d0
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call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int)
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call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int)
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! alpha - alpha
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2016-09-08 12:28:02 +02:00
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! print*, 'elec_num_tab_local(1)',elec_num_tab_local(1)
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! print*, 'elec_num_tab_local(2)',elec_num_tab_local(2)
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2016-08-30 14:10:52 +02:00
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do i = 1, elec_num_tab_local(1)
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iorb = occ(i,1)
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diag_H_mat_elem_no_elec_check += mo_mono_elec_integral(iorb,iorb)
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2016-09-08 12:28:02 +02:00
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mono_elec += mo_mono_elec_integral(iorb,iorb)
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2016-08-30 14:10:52 +02:00
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do j = i+1, elec_num_tab_local(1)
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jorb = occ(j,1)
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diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj_anti(jorb,iorb)
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2016-09-08 12:28:02 +02:00
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alpha_alpha += mo_bielec_integral_jj_anti(jorb,iorb)
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2016-08-30 14:10:52 +02:00
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enddo
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enddo
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! beta - beta
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do i = 1, elec_num_tab_local(2)
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iorb = occ(i,2)
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diag_H_mat_elem_no_elec_check += mo_mono_elec_integral(iorb,iorb)
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2016-09-08 12:28:02 +02:00
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mono_elec += mo_mono_elec_integral(iorb,iorb)
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2016-08-30 14:10:52 +02:00
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do j = i+1, elec_num_tab_local(2)
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jorb = occ(j,2)
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diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj_anti(jorb,iorb)
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2016-09-08 12:28:02 +02:00
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beta_beta += mo_bielec_integral_jj_anti(jorb,iorb)
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2016-08-30 14:10:52 +02:00
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enddo
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enddo
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! alpha - beta
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do i = 1, elec_num_tab_local(2)
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iorb = occ(i,2)
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do j = 1, elec_num_tab_local(1)
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jorb = occ(j,1)
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diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj(jorb,iorb)
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2016-09-08 12:28:02 +02:00
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alpha_beta += mo_bielec_integral_jj(jorb,iorb)
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2016-08-30 14:10:52 +02:00
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enddo
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enddo
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2016-09-08 12:28:02 +02:00
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2016-09-07 14:49:52 +02:00
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! alpha - core-act
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do i = 1, elec_num_tab_local(1)
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iorb = occ(i,1)
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do j = 1, n_core_inact_orb
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jorb = list_core_inact(j)
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diag_H_mat_elem_no_elec_check += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
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2016-09-08 12:28:02 +02:00
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core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
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2016-09-07 14:49:52 +02:00
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enddo
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enddo
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! beta - core-act
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do i = 1, elec_num_tab_local(2)
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iorb = occ(i,2)
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do j = 1, n_core_inact_orb
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jorb = list_core_inact(j)
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diag_H_mat_elem_no_elec_check += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
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2016-09-08 12:28:02 +02:00
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core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
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2016-09-07 14:49:52 +02:00
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enddo
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enddo
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2016-09-08 12:28:02 +02:00
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! print*,'core_act = ',core_act
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! print*,'alpha_alpha = ',alpha_alpha
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! print*,'alpha_beta = ',alpha_beta
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! print*,'beta_beta = ',beta_beta
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! print*,'mono_elec = ',mono_elec
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2016-08-30 14:10:52 +02:00
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2016-09-08 12:28:02 +02:00
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! do i = 1, n_core_inact_orb
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! iorb = list_core_inact(i)
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! diag_H_mat_elem_no_elec_check += 2.d0 * fock_core_inactive_total_spin_trace(iorb,1)
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! enddo
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!!!!!!!!!!!!
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return
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!!!!!!!!!!!!
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! alpha - alpha
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb)
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do j = i+1, n_core_inact_orb
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jorb = list_core_inact(j)
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diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb)
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enddo
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2016-08-30 14:10:52 +02:00
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enddo
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2016-09-08 12:28:02 +02:00
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb)
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do j = i+1, n_core_inact_orb
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jorb = list_core_inact(j)
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diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb)
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enddo
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enddo
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2016-08-30 14:10:52 +02:00
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2016-09-08 12:28:02 +02:00
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do i = 1, n_core_inact_orb
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iorb = list_core_inact(i)
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do j = 1, n_core_inact_orb
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jorb = list_core_inact(j)
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diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb)
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enddo
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2016-08-30 14:10:52 +02:00
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enddo
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end
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subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns <i|H|j> where i and j are determinants
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: hij
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: get_mo_bielec_integral_schwartz
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem_no_elec_check, phase,phase_2
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integer :: n_occ_ab(2)
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logical :: has_mipi(Nint*bit_kind_size)
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double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
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PROVIDE mo_bielec_integrals_in_map mo_integrals_map
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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hij = 0.d0
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!DIR$ FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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hij = phase*get_mo_bielec_integral_schwartz( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral_schwartz( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral_schwartz( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_mo_bielec_integral_schwartz( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral_schwartz( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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endif
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case (1)
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call get_mono_excitation(key_i,key_j,exc,phase,Nint)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
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has_mipi = .False.
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if (exc(0,1,1) == 1) then
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! Mono alpha
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m = exc(1,1,1)
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p = exc(1,2,1)
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do k = 1, n_occ_ab(1)
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i = occ(k,1)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(2)
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i = occ(k,2)
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if (.not.has_mipi(i)) then
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mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
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has_mipi(i) = .True.
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endif
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enddo
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do k = 1, n_occ_ab(1)
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hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
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enddo
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do k = 1, n_occ_ab(2)
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hij = hij + mipi(occ(k,2))
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enddo
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else
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! Mono beta
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|
|
m = exc(1,1,2)
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|
|
p = exc(1,2,2)
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|
|
|
do k = 1, n_occ_ab(2)
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|
|
i = occ(k,2)
|
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|
|
if (.not.has_mipi(i)) then
|
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|
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
|
|
|
miip(i) = get_mo_bielec_integral_schwartz(m,i,i,p,mo_integrals_map)
|
|
|
|
|
has_mipi(i) = .True.
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
do k = 1, n_occ_ab(1)
|
|
|
|
|
i = occ(k,1)
|
|
|
|
|
if (.not.has_mipi(i)) then
|
|
|
|
|
mipi(i) = get_mo_bielec_integral_schwartz(m,i,p,i,mo_integrals_map)
|
|
|
|
|
has_mipi(i) = .True.
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
do k = 1, n_occ_ab(1)
|
|
|
|
|
hij = hij + mipi(occ(k,1))
|
|
|
|
|
enddo
|
|
|
|
|
do k = 1, n_occ_ab(2)
|
|
|
|
|
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
endif
|
|
|
|
|
hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) )
|
|
|
|
|
|
|
|
|
|
case (0)
|
|
|
|
|
hij = diag_H_mat_elem_no_elec_check(key_i,Nint)
|
|
|
|
|
end select
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target)
|
|
|
|
|
use bitmasks
|
|
|
|
|
implicit none
|
|
|
|
|
integer, intent(in) :: N_states_in,ndet,dim_psi_in,dim_psi_coef,state_target
|
|
|
|
|
integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in)
|
|
|
|
|
double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states_in)
|
|
|
|
|
double precision, intent(out) :: energies(N_states_in)
|
|
|
|
|
|
|
|
|
|
integer :: i,j
|
|
|
|
|
double precision :: hij,accu
|
|
|
|
|
energies = 0.d0
|
|
|
|
|
accu = 0.d0
|
|
|
|
|
double precision, allocatable :: psi_coef_tmp(:)
|
|
|
|
|
allocate(psi_coef_tmp(ndet))
|
|
|
|
|
|
|
|
|
|
do i = 1, ndet
|
|
|
|
|
psi_coef_tmp(i) = psi_in_coef(i,state_target)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
double precision :: hij_bis
|
|
|
|
|
do i = 1, ndet
|
|
|
|
|
if(psi_coef_tmp(i)==0.d0)cycle
|
|
|
|
|
do j = 1, ndet
|
|
|
|
|
if(psi_coef_tmp(j)==0.d0)cycle
|
|
|
|
|
call i_H_j_dyall(psi_in(1,1,i),psi_in(1,1,j),N_int,hij)
|
|
|
|
|
accu += psi_coef_tmp(i) * psi_coef_tmp(j) * hij
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
energies(state_target) = accu
|
|
|
|
|
deallocate(psi_coef_tmp)
|
|
|
|
|
end
|
